(NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide

C12H17NOS — CID 135085740

IUPAC(NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide
SMILESC/C(=N\[S@@](=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C12H17NOS/c1-9(2)11(4)13-15(14)12-7-5-10(3)6-8-12/h5-9H,1-4H3/b13-11+/t15-/m0/s1
InChIKeyIZFMACJCKJFXLF-FQNOHDAGSA-N
MW223.34 g/mol
LogP3.13
Rot. Bonds3

About (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide

(NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide (PubChem CID 135085740) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide.

Molecular Properties

Compound Name(NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide
PubChem CID135085740
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide
SMILESC/C(=N\[S@@](=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C12H17NOS/c1-9(2)11(4)13-15(14)12-7-5-10(3)6-8-12/h5-9H,1-4H3/b13-11+/t15-/m0/s1
InChIKeyIZFMACJCKJFXLF-FQNOHDAGSA-N
XLogP3.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
CID 71350229
2-methylpropanoic acid;1,4-xylene
CID 142846820
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(NE,S)-4-methyl-N-propylidenebenzenesulfinamide
CID 11095545
(NZ)-4-methyl-N-[phenyl(pyridin-2-yl)methylidene]benzenesulfinamide
CID 177496834
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
[(4-methylphenyl)sulfinylamino]phosphonous acid
CID 167063351
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067

Frequently Asked Questions

What is the IUPAC name of (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide?
The IUPAC name of (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide (CID 135085740) is (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide.
What is the SMILES notation for (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide?
The canonical SMILES for (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide is C/C(=N\[S@@](=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide?
The InChIKey is IZFMACJCKJFXLF-FQNOHDAGSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9(2)11(4)13-15(14)12-7-5-10(3)6-8-12/h5-9H,1-4H3/b13-11+/t15-/m0/s1.
What are the key properties of (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide?
(NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide has a molecular weight of 223.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide is sourced from PubChem (CID 135085740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).